thiophanate_CONF149_gas

Title:	thiophanate_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396598
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
thiophanate_CONF149_gas
S	3.366828	-2.100227	-1.020811
S	-0.617852	-0.416478	-2.338291
O	2.679450	2.455038	0.051570
O	-3.292521	2.681179	0.099301
O	0.875597	1.306766	0.734580
O	-3.141084	0.768155	1.271640
N	1.149173	-1.349771	0.303749
N	-1.578589	-1.063564	0.057527
N	2.717348	0.265300	-0.159455
N	-2.133121	1.022682	-0.769882
C	0.386716	-2.512616	0.174584
C	-0.998679	-2.354845	0.045983
C	0.919816	-3.794678	0.226733
C	-1.824114	-3.465060	-0.018424
C	0.084433	-4.897111	0.148868
C	-1.286774	-4.740616	0.029723
C	2.332817	-1.068669	-0.257914
C	-1.469760	-0.181203	-0.948949
C	1.983893	1.345802	0.249926
C	-2.880174	1.437941	0.299939
C	2.067791	3.690588	0.437993
C	-4.118578	3.277547	1.107381
C	3.029859	4.801606	0.095346
C	-3.315035	3.805318	2.275240
H	1.984572	-3.926366	0.333918
H	-2.891308	-3.319659	-0.124709
H	0.641321	-0.543298	0.658280
H	-2.191384	-0.816301	0.828228
H	0.515814	-5.888085	0.191699
H	-1.935205	-5.603804	-0.029989
H	3.622169	0.442579	-0.569838
H	-1.997979	1.667842	-1.533449
H	1.848681	3.674634	1.507944
H	1.120500	3.814217	-0.091164
H	-4.873615	2.564609	1.441783
H	-4.627333	4.089311	0.589543
H	3.972834	4.695716	0.630844
H	3.241903	4.832389	-0.972812
H	2.591477	5.758704	0.376447
H	-2.557744	4.517127	1.947676
H	-3.982452	4.324171	2.964000
H	-2.827649	3.003588	2.826396

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.647817
S2	C18	1.646625
O3	C19	1.324216
O3	C21	1.431794
O4	C20	1.325114
O4	C22	1.433266
O5	C19	1.210262
O6	C20	1.208673
N7	H27	1.016860
N7	C17	1.339961
N7	C11	1.396507
N8	C12	1.415569
N8	H28	1.015203
N8	C18	1.342907
N9	H31	1.009229
N9	C17	1.391773
N9	C19	1.368588
N10	H32	1.008727
N10	C20	1.369323
N10	C18	1.386164
C11	C13	1.389460
C11	C12	1.400268
C12	C14	1.384944
C13	C15	1.385383
C13	H25	1.078209
C14	C16	1.384953
C14	H26	1.082285
C15	H29	1.081644
C15	C16	1.385242
C16	H30	1.081259
C21	H33	1.092272
C21	C23	1.509087
C21	H34	1.092086
C22	H35	1.090957
C22	H36	1.089013
C22	C24	1.512653
C23	H38	1.089436
C23	H39	1.089602
C23	H37	1.089575
C24	H42	1.088159
C24	H41	1.090433
C24	H40	1.089706

Total SCF energy

	Value	Units
Total Energy	-1860.83440257	Eh
Nuclear Repulsion	2469.89360189	Eh
Electronic Energy	-4330.72800446	Eh
One Electron Energy	-7464.64046335	Eh
Two Electron Energy	3133.91245889	Eh
Potential Energy	-3716.01552551	Eh
Kinetic Energy	1855.18112294	Eh
Virial Ratio	2.00304729
Dispersion correction	-0.021719178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.79697	5.56220	-1.23477
y	22.63847	-20.29947	2.33900
z	11.50129	-10.10503	1.39626
μ [Debye]			7.60210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83440257	Eh
Final Single Point Energy	-1860.85612175
Nuclear Repulsion	2469.89360189	Eh
Dispersion correction	-0.021719178	Eh

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